UCSF

ZINC00495006

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 18 No

Popular Name: 2,2,2-trifluoro-N-(2-indol-3-ylethyl)ethanamide, 95% 2,2,2-trifluoro-N-(2-indol-3-yle…

Find On: PubMed — Wikipedia — Google

CAS Number: 319-76-6

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.30 4.73 -9.18 2 3 0 45 256.227 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 377 0.50 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 377 0.50 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 377 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 377 0.50 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 377 0.50 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 377 0.50 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 377 0.50 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 377 0.50 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 377 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )